REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3dll_1_N DATA FIRST_RESID 2 DATA SEQUENCE PRAKTGIVRR RRHKKVLKRA KGFWGSRSKQ YRNAFQTLLN AATYEYRDRR DATA SEQUENCE NKKRDFRRLW IQRINAGARL HGMNYSTFIN GLKRANIDLN RKVLADIAAR DATA SEQUENCE EPEAFKALVD ASRNARQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.296 177.300 -0.006 0.000 1.155 2 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 2 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 3 R N 1.681 122.177 120.500 -0.007 0.000 2.351 3 R HA 0.556 4.896 4.340 -0.000 0.000 0.318 3 R C 0.032 176.326 176.300 -0.009 0.000 1.055 3 R CA 0.173 56.268 56.100 -0.008 0.000 0.968 3 R CB 0.179 30.475 30.300 -0.008 0.000 0.974 3 R HN 0.564 nan 8.270 nan 0.000 0.439 4 A N 6.158 128.972 122.820 -0.010 0.000 2.838 4 A HA 0.211 4.531 4.320 -0.000 0.000 0.337 4 A C -0.384 177.191 177.584 -0.015 0.000 1.383 4 A CA -0.738 51.292 52.037 -0.012 0.000 0.985 4 A CB 0.066 19.059 19.000 -0.011 0.000 1.157 4 A HN 0.775 nan 8.150 nan 0.000 0.497 5 K N 1.035 121.424 120.400 -0.017 0.000 2.569 5 K HA -0.010 4.310 4.320 -0.000 0.000 0.280 5 K C 1.058 177.642 176.600 -0.028 0.000 0.984 5 K CA 1.066 57.340 56.287 -0.022 0.000 1.064 5 K CB 0.287 32.774 32.500 -0.023 0.000 0.866 5 K HN 0.702 nan 8.250 nan 0.000 0.492 6 T N -0.436 114.098 114.554 -0.033 0.000 3.496 6 T HA 0.026 4.376 4.350 -0.000 0.000 0.253 6 T C 1.009 175.678 174.700 -0.053 0.000 1.134 6 T CA -0.243 61.831 62.100 -0.043 0.000 0.993 6 T CB -0.512 68.325 68.868 -0.051 0.000 1.018 6 T HN 0.611 nan 8.240 nan 0.000 0.571 7 G N 2.288 111.062 108.800 -0.043 0.000 2.562 7 G HA2 0.319 4.279 3.960 -0.000 0.000 0.233 7 G HA3 0.319 4.279 3.960 -0.000 0.000 0.233 7 G C 0.946 175.816 174.900 -0.049 0.000 1.266 7 G CA -0.212 44.861 45.100 -0.045 0.000 0.852 7 G HN 1.317 nan 8.290 nan 0.000 0.581 8 I N -1.478 119.060 120.570 -0.054 0.000 5.760 8 I HA -0.283 3.887 4.170 -0.000 0.000 0.251 8 I C 0.307 176.387 176.117 -0.062 0.000 1.734 8 I CA 1.215 62.483 61.300 -0.054 0.000 1.970 8 I CB -1.748 36.230 38.000 -0.037 0.000 3.188 8 I HN 0.216 nan 8.210 nan 0.000 0.335 9 V N -0.462 119.405 119.914 -0.078 0.000 3.473 9 V HA 0.137 4.257 4.120 -0.000 0.000 0.253 9 V C 2.383 178.403 176.094 -0.124 0.000 1.340 9 V CA 1.093 63.345 62.300 -0.080 0.000 1.103 9 V CB -0.022 31.765 31.823 -0.059 0.000 0.881 9 V HN 0.407 nan 8.190 nan 0.000 0.451 10 R N 0.321 120.710 120.500 -0.185 0.000 2.075 10 R HA 0.005 4.345 4.340 -0.000 0.000 0.226 10 R C 2.418 178.461 176.300 -0.428 0.000 1.114 10 R CA 1.115 57.015 56.100 -0.333 0.000 0.972 10 R CB -0.025 30.045 30.300 -0.384 0.000 0.869 10 R HN 0.338 nan 8.270 nan 0.000 0.437 11 R N 0.534 120.857 120.500 -0.295 0.000 2.148 11 R HA -0.182 4.158 4.340 -0.000 0.000 0.230 11 R C 2.237 178.448 176.300 -0.149 0.000 1.120 11 R CA 2.264 58.232 56.100 -0.220 0.000 0.902 11 R CB -0.225 30.000 30.300 -0.126 0.000 0.839 11 R HN 0.121 nan 8.270 nan 0.000 0.431 12 R N -0.252 120.190 120.500 -0.096 0.000 2.185 12 R HA -0.208 4.132 4.340 -0.000 0.000 0.247 12 R C 2.427 178.710 176.300 -0.029 0.000 1.159 12 R CA 1.629 57.700 56.100 -0.049 0.000 0.988 12 R CB -0.324 29.955 30.300 -0.036 0.000 0.871 12 R HN 0.284 nan 8.270 nan 0.000 0.458 13 R N 0.157 120.624 120.500 -0.054 0.000 2.055 13 R HA -0.089 4.251 4.340 -0.000 0.000 0.226 13 R C 1.765 178.097 176.300 0.053 0.000 1.135 13 R CA 1.424 57.528 56.100 0.007 0.000 0.959 13 R CB -0.227 30.077 30.300 0.006 0.000 0.854 13 R HN 0.462 nan 8.270 nan 0.000 0.431 14 H N 0.403 119.328 119.070 -0.241 0.000 2.290 14 H HA -0.081 4.475 4.556 -0.000 0.000 0.298 14 H C 2.143 177.392 175.328 -0.131 0.000 1.087 14 H CA 1.142 56.941 56.048 -0.416 0.000 1.291 14 H CB 0.168 29.530 29.762 -0.667 0.000 1.369 14 H HN 0.087 nan 8.280 nan 0.000 0.492 15 K N 1.171 121.602 120.400 0.051 0.000 2.144 15 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 15 K C 1.991 178.632 176.600 0.067 0.000 1.047 15 K CA 1.111 57.428 56.287 0.050 0.000 0.927 15 K CB -0.218 32.293 32.500 0.019 0.000 0.716 15 K HN 0.365 nan 8.250 nan 0.000 0.454 16 K N 0.491 120.934 120.400 0.072 0.000 2.057 16 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 16 K C 2.183 178.855 176.600 0.119 0.000 1.049 16 K CA 1.184 57.520 56.287 0.081 0.000 0.931 16 K CB -0.094 32.455 32.500 0.082 0.000 0.714 16 K HN -0.051 nan 8.250 nan 0.000 0.440 17 V N 1.679 121.703 119.914 0.183 0.000 2.270 17 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 17 V C 2.313 178.545 176.094 0.229 0.000 1.043 17 V CA 1.258 63.719 62.300 0.267 0.000 1.014 17 V CB -0.394 31.726 31.823 0.496 0.000 0.645 17 V HN 0.235 nan 8.190 nan 0.000 0.447 18 L N 0.242 121.594 121.223 0.215 0.000 2.043 18 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 18 L C 2.411 179.338 176.870 0.094 0.000 1.075 18 L CA 2.048 56.990 54.840 0.171 0.000 0.752 18 L CB -1.370 40.771 42.059 0.136 0.000 0.891 18 L HN 0.413 nan 8.230 nan 0.000 0.432 19 K N -0.237 120.204 120.400 0.068 0.000 2.009 19 K HA -0.197 4.123 4.320 -0.000 0.000 0.210 19 K C 2.180 178.774 176.600 -0.010 0.000 1.049 19 K CA 1.376 57.676 56.287 0.021 0.000 0.929 19 K CB -0.019 32.496 32.500 0.024 0.000 0.714 19 K HN 0.210 nan 8.250 nan 0.000 0.440 20 R N -0.029 120.489 120.500 0.031 0.000 2.133 20 R HA -0.152 4.188 4.340 -0.000 0.000 0.247 20 R C 1.734 177.981 176.300 -0.088 0.000 1.151 20 R CA 1.295 57.404 56.100 0.015 0.000 0.971 20 R CB -0.487 29.870 30.300 0.096 0.000 0.866 20 R HN 0.195 nan 8.270 nan 0.000 0.447 21 A N 1.858 124.652 122.820 -0.043 0.000 2.233 21 A HA -0.015 4.305 4.320 -0.000 0.000 0.230 21 A C 0.497 177.711 177.584 -0.617 0.000 1.347 21 A CA 0.200 52.097 52.037 -0.233 0.000 1.087 21 A CB -0.520 18.641 19.000 0.269 0.000 0.871 21 A HN 0.273 nan 8.150 nan 0.000 0.519 22 K N -0.860 119.221 120.400 -0.532 0.000 2.566 22 K HA -0.296 4.024 4.320 -0.000 0.000 0.108 22 K C 1.076 177.509 176.600 -0.278 0.000 0.698 22 K CA 1.940 57.998 56.287 -0.382 0.000 0.830 22 K CB -1.031 31.220 32.500 -0.415 0.000 0.288 22 K HN 0.654 nan 8.250 nan 0.000 1.057 23 G N -0.011 108.631 108.800 -0.263 0.000 4.637 23 G HA2 0.366 4.326 3.960 -0.000 0.000 0.294 23 G HA3 0.366 4.326 3.960 -0.000 0.000 0.294 23 G C 0.262 175.189 174.900 0.045 0.000 1.215 23 G CA -0.496 44.552 45.100 -0.087 0.000 0.943 23 G HN 0.116 nan 8.290 nan 0.000 0.572 24 F N 0.215 120.207 119.950 0.071 0.000 2.110 24 F HA 0.194 4.721 4.527 -0.000 0.000 0.302 24 F C 0.885 176.802 175.800 0.195 0.000 1.557 24 F CA 0.170 58.245 58.000 0.125 0.000 1.215 24 F CB -0.205 38.865 39.000 0.117 0.000 1.005 24 F HN 0.254 nan 8.300 nan 0.000 0.581 25 W N -1.097 120.351 121.300 0.247 0.000 3.425 25 W HA 0.427 5.087 4.660 -0.000 0.000 0.318 25 W C 0.269 176.836 176.519 0.080 0.000 1.201 25 W CA 0.031 57.447 57.345 0.119 0.000 1.212 25 W CB 1.208 30.714 29.460 0.076 0.000 1.355 25 W HN 0.796 nan 8.180 nan 0.000 0.515 26 G N 1.755 110.622 108.800 0.112 0.000 2.622 26 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.307 26 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.307 26 G C 1.151 176.150 174.900 0.165 0.000 1.226 26 G CA 1.576 46.800 45.100 0.207 0.000 0.997 26 G HN 1.354 nan 8.290 nan 0.000 0.551 27 S N 0.095 115.914 115.700 0.197 0.000 2.406 27 S HA -0.018 4.452 4.470 -0.000 0.000 0.228 27 S C 2.156 176.837 174.600 0.136 0.000 1.020 27 S CA 1.544 59.822 58.200 0.129 0.000 0.965 27 S CB -0.225 63.039 63.200 0.106 0.000 0.798 27 S HN 0.742 nan 8.310 nan 0.000 0.488 28 R N 1.170 121.766 120.500 0.161 0.000 2.119 28 R HA -0.075 4.265 4.340 -0.000 0.000 0.246 28 R C 2.406 178.844 176.300 0.230 0.000 1.146 28 R CA 1.674 57.856 56.100 0.137 0.000 0.962 28 R CB -0.564 29.798 30.300 0.103 0.000 0.863 28 R HN 0.509 nan 8.270 nan 0.000 0.442 29 S N -0.557 115.295 115.700 0.254 0.000 2.605 29 S HA 0.078 4.548 4.470 -0.000 0.000 0.217 29 S C 0.671 175.358 174.600 0.144 0.000 0.958 29 S CA 0.236 58.582 58.200 0.244 0.000 0.919 29 S CB 0.195 63.516 63.200 0.202 0.000 0.780 29 S HN 0.141 nan 8.310 nan 0.000 0.507 30 K N 0.013 120.491 120.400 0.129 0.000 2.556 30 K HA 0.279 4.599 4.320 -0.000 0.000 0.201 30 K C 0.208 176.875 176.600 0.112 0.000 1.423 30 K CA 0.152 56.497 56.287 0.097 0.000 1.010 30 K CB -0.061 32.476 32.500 0.063 0.000 1.409 30 K HN 0.387 nan 8.250 nan 0.000 0.538 31 Q N 0.339 120.209 119.800 0.116 0.000 2.227 31 Q HA 0.193 4.533 4.340 -0.000 0.000 0.245 31 Q C 0.271 176.363 176.000 0.154 0.000 0.926 31 Q CA -0.398 55.477 55.803 0.120 0.000 0.895 31 Q CB 0.996 29.786 28.738 0.086 0.000 1.230 31 Q HN 0.007 nan 8.270 nan 0.000 0.450 32 Y N 2.728 123.038 120.300 0.016 0.000 2.109 32 Y HA -0.185 4.365 4.550 -0.000 0.000 0.285 32 Y C 1.800 177.689 175.900 -0.018 0.000 1.131 32 Y CA 1.670 59.740 58.100 -0.050 0.000 1.121 32 Y CB 0.101 38.418 38.460 -0.239 0.000 0.987 32 Y HN 0.533 nan 8.280 nan 0.000 0.495 33 R N 0.650 120.959 120.500 -0.318 0.000 2.325 33 R HA -0.265 4.075 4.340 -0.000 0.000 0.208 33 R C 1.896 178.090 176.300 -0.176 0.000 1.043 33 R CA 1.514 57.400 56.100 -0.358 0.000 0.829 33 R CB -1.607 28.610 30.300 -0.138 0.000 0.763 33 R HN 0.392 nan 8.270 nan 0.000 0.446 34 N N 0.721 119.380 118.700 -0.068 0.000 2.157 34 N HA -0.288 4.452 4.740 -0.000 0.000 0.198 34 N C 1.727 177.215 175.510 -0.036 0.000 0.987 34 N CA 2.093 55.120 53.050 -0.038 0.000 0.899 34 N CB -0.751 37.738 38.487 0.003 0.000 1.077 34 N HN 0.428 nan 8.380 nan 0.000 0.586 35 A N 1.186 124.019 122.820 0.022 0.000 1.941 35 A HA -0.281 4.039 4.320 -0.000 0.000 0.220 35 A C 2.132 179.757 177.584 0.068 0.000 1.407 35 A CA 2.277 54.382 52.037 0.113 0.000 0.766 35 A CB -1.661 17.453 19.000 0.192 0.000 0.838 35 A HN 0.435 nan 8.150 nan 0.000 0.482 36 F N 0.813 120.651 119.950 -0.186 0.000 2.141 36 F HA -0.328 4.199 4.527 -0.000 0.000 0.300 36 F C 2.475 178.176 175.800 -0.166 0.000 1.079 36 F CA 2.798 60.677 58.000 -0.202 0.000 1.264 36 F CB -0.457 38.189 39.000 -0.589 0.000 1.011 36 F HN 0.550 nan 8.300 nan 0.000 0.487 37 Q N -0.267 119.468 119.800 -0.109 0.000 1.990 37 Q HA -0.181 4.159 4.340 -0.000 0.000 0.200 37 Q C 2.124 177.979 176.000 -0.242 0.000 0.980 37 Q CA 2.470 58.165 55.803 -0.179 0.000 0.832 37 Q CB -0.478 28.222 28.738 -0.063 0.000 0.897 37 Q HN 0.433 nan 8.270 nan 0.000 0.427 38 T N 2.014 116.443 114.554 -0.208 0.000 2.680 38 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 38 T C 1.754 176.276 174.700 -0.298 0.000 1.033 38 T CA 1.726 63.658 62.100 -0.281 0.000 1.152 38 T CB -0.347 68.266 68.868 -0.425 0.000 0.859 38 T HN 0.265 nan 8.240 nan 0.000 0.452 39 L N 0.577 121.653 121.223 -0.245 0.000 1.994 39 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 39 L C 2.539 179.265 176.870 -0.241 0.000 1.071 39 L CA 1.355 56.090 54.840 -0.175 0.000 0.745 39 L CB -0.931 41.065 42.059 -0.105 0.000 0.892 39 L HN 0.294 nan 8.230 nan 0.000 0.431 40 L N -0.320 120.705 121.223 -0.330 0.000 2.103 40 L HA -0.288 4.052 4.340 -0.000 0.000 0.215 40 L C 2.323 179.010 176.870 -0.305 0.000 1.080 40 L CA 1.436 56.098 54.840 -0.297 0.000 0.764 40 L CB -1.145 40.736 42.059 -0.295 0.000 0.890 40 L HN 0.430 nan 8.230 nan 0.000 0.435 41 N N 0.642 119.122 118.700 -0.366 0.000 2.171 41 N HA -0.094 4.646 4.740 -0.000 0.000 0.184 41 N C 2.041 177.079 175.510 -0.787 0.000 1.021 41 N CA 1.520 54.220 53.050 -0.584 0.000 0.854 41 N CB -0.261 37.907 38.487 -0.531 0.000 0.994 41 N HN 0.373 nan 8.380 nan 0.000 0.426 42 A N 1.383 123.967 122.820 -0.393 0.000 1.978 42 A HA -0.069 4.251 4.320 -0.000 0.000 0.220 42 A C 2.369 179.927 177.584 -0.044 0.000 1.170 42 A CA 1.890 53.870 52.037 -0.095 0.000 0.636 42 A CB -0.769 18.265 19.000 0.056 0.000 0.810 42 A HN 0.329 nan 8.150 nan 0.000 0.448 43 A N -0.691 122.061 122.820 -0.115 0.000 1.837 43 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 43 A C 2.258 179.841 177.584 -0.001 0.000 1.210 43 A CA 2.685 54.701 52.037 -0.035 0.000 0.632 43 A CB -1.721 17.230 19.000 -0.082 0.000 0.843 43 A HN 0.457 nan 8.150 nan 0.000 0.448 44 T N -0.917 113.559 114.554 -0.129 0.000 2.736 44 T HA -0.259 4.091 4.350 -0.000 0.000 0.265 44 T C 1.730 176.518 174.700 0.146 0.000 1.031 44 T CA 2.234 64.281 62.100 -0.088 0.000 1.155 44 T CB -0.550 68.174 68.868 -0.241 0.000 0.849 44 T HN 0.503 nan 8.240 nan 0.000 0.471 45 Y N 1.463 121.779 120.300 0.026 0.000 2.153 45 Y HA 0.031 4.581 4.550 -0.000 0.000 0.289 45 Y C 2.389 178.331 175.900 0.069 0.000 1.127 45 Y CA 0.233 58.355 58.100 0.038 0.000 1.131 45 Y CB -1.063 37.408 38.460 0.019 0.000 0.995 45 Y HN 0.424 nan 8.280 nan 0.000 0.505 46 E N -0.641 119.714 120.200 0.259 0.000 2.005 46 E HA -0.291 4.059 4.350 -0.000 0.000 0.198 46 E C 1.903 178.605 176.600 0.170 0.000 1.010 46 E CA 1.664 58.167 56.400 0.171 0.000 0.825 46 E CB -0.906 28.874 29.700 0.133 0.000 0.769 46 E HN 0.408 nan 8.360 nan 0.000 0.456 47 Y N 1.741 122.077 120.300 0.060 0.000 1.740 47 Y HA -0.378 4.171 4.550 -0.000 0.000 0.187 47 Y C 2.366 178.292 175.900 0.043 0.000 0.969 47 Y CA 2.134 60.258 58.100 0.041 0.000 0.902 47 Y CB -0.132 38.344 38.460 0.027 0.000 0.810 47 Y HN -0.107 nan 8.280 nan 0.000 0.585 48 R N 0.516 121.308 120.500 0.487 0.000 2.407 48 R HA -0.234 4.106 4.340 -0.000 0.000 0.241 48 R C 1.216 177.608 176.300 0.153 0.000 1.180 48 R CA 1.570 57.844 56.100 0.291 0.000 1.048 48 R CB -0.518 29.891 30.300 0.182 0.000 0.847 48 R HN 0.583 nan 8.270 nan 0.000 0.488 49 D N -0.542 119.933 120.400 0.125 0.000 2.259 49 D HA 0.025 4.665 4.640 -0.000 0.000 0.216 49 D C 1.838 178.165 176.300 0.045 0.000 0.961 49 D CA 0.300 54.340 54.000 0.068 0.000 0.878 49 D CB 0.217 41.053 40.800 0.059 0.000 1.009 49 D HN 0.025 nan 8.370 nan 0.000 0.490 50 R N 0.819 121.333 120.500 0.023 0.000 2.113 50 R HA -0.098 4.242 4.340 -0.000 0.000 0.231 50 R C 1.420 177.714 176.300 -0.009 0.000 1.129 50 R CA 1.348 57.441 56.100 -0.012 0.000 0.915 50 R CB -0.065 30.187 30.300 -0.080 0.000 0.837 50 R HN 0.126 nan 8.270 nan 0.000 0.430 51 R N 0.655 121.142 120.500 -0.021 0.000 2.400 51 R HA -0.056 4.284 4.340 -0.000 0.000 0.207 51 R C 0.217 176.527 176.300 0.017 0.000 1.192 51 R CA 0.998 57.095 56.100 -0.005 0.000 1.181 51 R CB -0.690 29.620 30.300 0.018 0.000 0.947 51 R HN 0.321 nan 8.270 nan 0.000 0.479 52 N N 1.058 119.772 118.700 0.022 0.000 2.268 52 N HA -0.050 4.690 4.740 -0.000 0.000 0.256 52 N C 1.017 176.545 175.510 0.030 0.000 1.090 52 N CA 0.444 53.508 53.050 0.023 0.000 0.806 52 N CB 0.217 38.723 38.487 0.031 0.000 1.644 52 N HN 0.232 nan 8.380 nan 0.000 0.544 53 K N 1.020 121.453 120.400 0.054 0.000 2.366 53 K HA -0.159 4.161 4.320 -0.000 0.000 0.202 53 K C 1.178 177.891 176.600 0.187 0.000 1.045 53 K CA 1.242 57.596 56.287 0.112 0.000 0.934 53 K CB -0.041 32.557 32.500 0.163 0.000 0.746 53 K HN 0.175 nan 8.250 nan 0.000 0.470 54 K N 0.979 121.431 120.400 0.086 0.000 2.021 54 K HA 0.007 4.327 4.320 -0.000 0.000 0.205 54 K C 2.254 178.853 176.600 -0.001 0.000 1.047 54 K CA 1.062 57.370 56.287 0.034 0.000 0.943 54 K CB -0.133 32.347 32.500 -0.032 0.000 0.725 54 K HN 0.119 nan 8.250 nan 0.000 0.439 55 R N 1.450 121.942 120.500 -0.014 0.000 2.119 55 R HA -0.193 4.147 4.340 -0.000 0.000 0.246 55 R C 1.612 177.888 176.300 -0.039 0.000 1.146 55 R CA 2.031 58.110 56.100 -0.035 0.000 0.962 55 R CB -0.618 29.666 30.300 -0.027 0.000 0.863 55 R HN 0.313 nan 8.270 nan 0.000 0.442 56 D N 0.211 120.596 120.400 -0.024 0.000 2.084 56 D HA -0.162 4.478 4.640 -0.000 0.000 0.231 56 D C 1.653 177.930 176.300 -0.039 0.000 1.023 56 D CA 1.248 55.208 54.000 -0.066 0.000 0.934 56 D CB -0.863 39.857 40.800 -0.134 0.000 1.205 56 D HN 0.018 nan 8.370 nan 0.000 0.485 57 F N 1.063 120.974 119.950 -0.065 0.000 2.064 57 F HA -0.347 4.180 4.527 -0.000 0.000 0.293 57 F C 2.571 178.245 175.800 -0.211 0.000 1.086 57 F CA 1.941 59.907 58.000 -0.056 0.000 1.242 57 F CB -0.384 38.535 39.000 -0.135 0.000 0.970 57 F HN -0.065 nan 8.300 nan 0.000 0.494 58 R N -0.374 120.024 120.500 -0.171 0.000 2.134 58 R HA -0.263 4.077 4.340 -0.000 0.000 0.248 58 R C 2.265 178.533 176.300 -0.054 0.000 1.143 58 R CA 2.017 57.961 56.100 -0.259 0.000 0.957 58 R CB -0.650 29.528 30.300 -0.203 0.000 0.867 58 R HN 0.352 nan 8.270 nan 0.000 0.441 59 R N 0.739 121.217 120.500 -0.037 0.000 2.082 59 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 59 R C 2.458 178.773 176.300 0.027 0.000 1.136 59 R CA 1.483 57.563 56.100 -0.032 0.000 0.935 59 R CB -0.432 29.838 30.300 -0.050 0.000 0.842 59 R HN 0.201 nan 8.270 nan 0.000 0.430 60 L N 0.076 121.347 121.223 0.080 0.000 1.989 60 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 60 L C 1.713 178.718 176.870 0.224 0.000 1.071 60 L CA 1.979 56.892 54.840 0.121 0.000 0.749 60 L CB -1.230 40.906 42.059 0.129 0.000 0.890 60 L HN 0.318 nan 8.230 nan 0.000 0.431 61 W N 0.875 122.190 121.300 0.026 0.000 2.277 61 W HA -0.301 4.359 4.660 -0.000 0.000 0.327 61 W C 2.723 179.241 176.519 -0.001 0.000 1.284 61 W CA 2.342 59.708 57.345 0.035 0.000 1.277 61 W CB -1.073 28.423 29.460 0.061 0.000 1.141 61 W HN 0.183 nan 8.180 nan 0.000 0.482 62 I N -0.669 120.013 120.570 0.187 0.000 2.142 62 I HA -0.368 3.802 4.170 -0.000 0.000 0.240 62 I C 2.459 178.574 176.117 -0.003 0.000 1.078 62 I CA 1.658 62.939 61.300 -0.032 0.000 1.343 62 I CB -1.151 36.612 38.000 -0.395 0.000 1.046 62 I HN 0.059 nan 8.210 nan 0.000 0.405 63 Q N 0.451 120.246 119.800 -0.008 0.000 2.224 63 Q HA -0.286 4.054 4.340 -0.000 0.000 0.213 63 Q C 2.370 178.384 176.000 0.024 0.000 0.998 63 Q CA 1.967 57.772 55.803 0.002 0.000 0.895 63 Q CB -0.157 28.583 28.738 0.003 0.000 0.926 63 Q HN 0.539 nan 8.270 nan 0.000 0.417 64 R N -0.162 120.353 120.500 0.026 0.000 2.048 64 R HA 0.042 4.382 4.340 -0.000 0.000 0.224 64 R C 2.372 178.671 176.300 -0.003 0.000 1.163 64 R CA 0.955 57.045 56.100 -0.017 0.000 0.956 64 R CB -0.467 29.794 30.300 -0.065 0.000 0.849 64 R HN 0.205 nan 8.270 nan 0.000 0.435 65 I N 2.689 123.294 120.570 0.059 0.000 2.285 65 I HA -0.381 3.789 4.170 -0.000 0.000 0.254 65 I C 1.683 177.971 176.117 0.284 0.000 1.093 65 I CA 1.984 63.376 61.300 0.155 0.000 1.368 65 I CB -0.711 37.473 38.000 0.306 0.000 1.054 65 I HN 0.416 nan 8.210 nan 0.000 0.435 66 N N 0.837 119.702 118.700 0.275 0.000 2.388 66 N HA 0.075 4.815 4.740 -0.000 0.000 0.176 66 N C 1.608 177.246 175.510 0.212 0.000 1.062 66 N CA 0.717 53.962 53.050 0.325 0.000 0.895 66 N CB -0.314 38.365 38.487 0.319 0.000 1.018 66 N HN 0.196 nan 8.380 nan 0.000 0.456 67 A N 0.154 123.035 122.820 0.102 0.000 2.019 67 A HA 0.135 4.455 4.320 -0.000 0.000 0.219 67 A C 2.160 179.787 177.584 0.071 0.000 1.164 67 A CA 1.505 53.579 52.037 0.061 0.000 0.644 67 A CB -1.185 17.818 19.000 0.005 0.000 0.805 67 A HN 0.466 nan 8.150 nan 0.000 0.449 68 G N -1.036 107.777 108.800 0.021 0.000 2.437 68 G HA2 0.203 4.163 3.960 -0.000 0.000 0.212 68 G HA3 0.203 4.163 3.960 -0.000 0.000 0.212 68 G C 1.737 176.925 174.900 0.479 0.000 1.174 68 G CA 0.943 46.076 45.100 0.055 0.000 0.811 68 G HN 0.689 nan 8.290 nan 0.000 0.537 69 A N 1.258 124.460 122.820 0.637 0.000 1.917 69 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 69 A C 2.388 180.129 177.584 0.261 0.000 1.182 69 A CA 1.739 54.027 52.037 0.419 0.000 0.633 69 A CB -0.413 18.937 19.000 0.584 0.000 0.819 69 A HN 0.348 nan 8.150 nan 0.000 0.448 70 R N -1.111 119.541 120.500 0.253 0.000 2.189 70 R HA -0.026 4.314 4.340 -0.000 0.000 0.218 70 R C 1.902 178.316 176.300 0.190 0.000 1.074 70 R CA 1.066 57.275 56.100 0.182 0.000 0.991 70 R CB -0.485 29.904 30.300 0.148 0.000 0.883 70 R HN 0.525 nan 8.270 nan 0.000 0.457 71 L N 0.146 121.526 121.223 0.261 0.000 2.450 71 L HA -0.116 4.224 4.340 -0.000 0.000 0.224 71 L C 0.744 177.841 176.870 0.378 0.000 1.149 71 L CA 1.903 56.925 54.840 0.303 0.000 0.816 71 L CB -0.122 42.160 42.059 0.371 0.000 0.932 71 L HN 0.098 nan 8.230 nan 0.000 0.449 72 H N -1.463 117.652 119.070 0.074 0.000 3.255 72 H HA 0.532 5.088 4.556 -0.000 0.000 0.256 72 H C 1.405 176.731 175.328 -0.003 0.000 1.049 72 H CA -0.077 55.982 56.048 0.018 0.000 1.202 72 H CB 0.939 30.686 29.762 -0.027 0.000 1.497 72 H HN 0.172 nan 8.280 nan 0.000 0.503 73 G N -0.640 108.239 108.800 0.131 0.000 2.273 73 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.162 73 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.162 73 G C 0.648 175.585 174.900 0.062 0.000 1.006 73 G CA 0.270 45.413 45.100 0.071 0.000 0.704 73 G HN 0.153 nan 8.290 nan 0.000 0.487 74 M N -0.027 119.617 119.600 0.074 0.000 2.094 74 M HA 0.432 4.912 4.480 -0.000 0.000 0.163 74 M C 0.799 177.180 176.300 0.135 0.000 1.495 74 M CA 0.901 56.246 55.300 0.076 0.000 1.481 74 M CB 0.213 32.827 32.600 0.024 0.000 0.856 74 M HN 0.536 nan 8.290 nan 0.000 0.650 75 N N -1.787 117.040 118.700 0.212 0.000 5.579 75 N HA -0.138 4.602 4.740 -0.000 0.000 0.194 75 N C -0.399 175.301 175.510 0.317 0.000 1.092 75 N CA -0.477 52.720 53.050 0.245 0.000 0.755 75 N CB -0.161 38.433 38.487 0.178 0.000 1.645 75 N HN 0.439 nan 8.380 nan 0.000 0.523 76 Y N 1.213 121.624 120.300 0.186 0.000 2.040 76 Y HA -0.243 4.307 4.550 0.000 0.000 0.275 76 Y C 2.544 178.494 175.900 0.085 0.000 1.171 76 Y CA 3.570 61.741 58.100 0.119 0.000 1.123 76 Y CB -0.765 37.734 38.460 0.066 0.000 0.963 76 Y HN 0.729 nan 8.280 nan 0.000 0.493 77 S N -0.850 114.966 115.700 0.192 0.000 2.502 77 S HA -0.287 4.183 4.470 -0.000 0.000 0.219 77 S C 2.048 176.658 174.600 0.016 0.000 1.064 77 S CA 2.790 61.040 58.200 0.083 0.000 1.173 77 S CB -1.216 62.064 63.200 0.134 0.000 1.118 77 S HN 0.691 nan 8.310 nan 0.000 0.406 78 T N 2.490 117.090 114.554 0.075 0.000 2.567 78 T HA -0.243 4.107 4.350 -0.000 0.000 0.261 78 T C 1.299 176.067 174.700 0.113 0.000 1.123 78 T CA 2.068 64.214 62.100 0.077 0.000 1.166 78 T CB -1.174 67.744 68.868 0.084 0.000 0.860 78 T HN 0.540 nan 8.240 nan 0.000 0.436 79 F N 1.860 121.774 119.950 -0.061 0.000 2.034 79 F HA -0.288 4.239 4.527 -0.000 0.000 0.298 79 F C 2.253 177.967 175.800 -0.143 0.000 1.193 79 F CA 1.511 59.454 58.000 -0.095 0.000 1.208 79 F CB -0.263 38.696 39.000 -0.069 0.000 0.945 79 F HN 0.037 nan 8.300 nan 0.000 0.521 80 I N 1.209 121.560 120.570 -0.365 0.000 2.121 80 I HA -0.434 3.736 4.170 -0.000 0.000 0.243 80 I C 2.100 178.101 176.117 -0.193 0.000 1.047 80 I CA 2.360 63.330 61.300 -0.549 0.000 1.308 80 I CB -2.254 35.245 38.000 -0.835 0.000 1.015 80 I HN 0.455 nan 8.210 nan 0.000 0.410 81 N N 1.177 119.806 118.700 -0.118 0.000 2.002 81 N HA -0.193 4.547 4.740 -0.000 0.000 0.199 81 N C 2.055 177.565 175.510 -0.001 0.000 1.060 81 N CA 2.679 55.703 53.050 -0.043 0.000 0.867 81 N CB -0.876 37.604 38.487 -0.012 0.000 1.069 81 N HN 0.328 nan 8.380 nan 0.000 0.430 82 G N 0.082 108.903 108.800 0.035 0.000 2.550 82 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.222 82 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.222 82 G C 1.465 176.397 174.900 0.054 0.000 1.113 82 G CA 1.244 46.370 45.100 0.042 0.000 0.748 82 G HN 0.404 nan 8.290 nan 0.000 0.585 83 L N 0.623 121.905 121.223 0.098 0.000 2.109 83 L HA 0.157 4.497 4.340 -0.000 0.000 0.207 83 L C 2.626 179.507 176.870 0.018 0.000 1.086 83 L CA 2.416 57.316 54.840 0.098 0.000 0.760 83 L CB -0.444 41.701 42.059 0.144 0.000 0.910 83 L HN 0.292 nan 8.230 nan 0.000 0.437 84 K N -0.832 119.556 120.400 -0.019 0.000 2.097 84 K HA -0.223 4.097 4.320 -0.000 0.000 0.205 84 K C 2.257 178.852 176.600 -0.008 0.000 1.050 84 K CA 0.831 57.103 56.287 -0.026 0.000 0.938 84 K CB -0.083 32.391 32.500 -0.044 0.000 0.718 84 K HN 0.068 nan 8.250 nan 0.000 0.442 85 R N 0.795 121.294 120.500 -0.001 0.000 2.153 85 R HA -0.097 4.243 4.340 -0.000 0.000 0.252 85 R C 0.228 176.529 176.300 0.002 0.000 1.158 85 R CA 1.594 57.695 56.100 0.002 0.000 0.975 85 R CB -0.613 29.690 30.300 0.005 0.000 0.871 85 R HN 0.302 nan 8.270 nan 0.000 0.450 86 A N 0.026 122.849 122.820 0.004 0.000 2.621 86 A HA 0.171 4.491 4.320 -0.000 0.000 0.329 86 A C 0.544 178.130 177.584 0.004 0.000 1.458 86 A CA -0.244 51.796 52.037 0.004 0.000 1.052 86 A CB -0.333 18.670 19.000 0.006 0.000 1.142 86 A HN 0.529 nan 8.150 nan 0.000 0.523 87 N N 2.393 121.094 118.700 0.002 0.000 2.484 87 N HA -0.223 4.517 4.740 -0.000 0.000 0.193 87 N C 1.285 176.797 175.510 0.004 0.000 1.033 87 N CA 1.411 54.463 53.050 0.002 0.000 0.906 87 N CB -0.321 38.168 38.487 0.002 0.000 0.947 87 N HN 0.780 nan 8.380 nan 0.000 0.448 88 I N -0.095 120.477 120.570 0.005 0.000 2.361 88 I HA -0.167 4.003 4.170 -0.000 0.000 0.251 88 I C 0.068 176.191 176.117 0.009 0.000 1.133 88 I CA 0.968 62.272 61.300 0.006 0.000 1.413 88 I CB 0.061 38.064 38.000 0.005 0.000 1.073 88 I HN 0.202 nan 8.210 nan 0.000 0.424 89 D N 0.093 120.499 120.400 0.010 0.000 2.198 89 D HA 0.430 5.070 4.640 -0.000 0.000 0.247 89 D C -0.448 175.858 176.300 0.009 0.000 1.010 89 D CA -0.211 53.797 54.000 0.013 0.000 0.880 89 D CB 2.484 43.295 40.800 0.018 0.000 1.209 89 D HN -0.009 nan 8.370 nan 0.000 0.451 90 L N 2.796 124.028 121.223 0.015 0.000 2.512 90 L HA 0.104 4.444 4.340 -0.000 0.000 0.291 90 L C 0.086 176.975 176.870 0.031 0.000 1.360 90 L CA -0.141 54.709 54.840 0.017 0.000 0.655 90 L CB 0.041 42.109 42.059 0.016 0.000 0.968 90 L HN 0.131 nan 8.230 nan 0.000 0.517 91 N N 0.035 118.756 118.700 0.034 0.000 2.132 91 N HA -0.048 4.692 4.740 -0.000 0.000 0.187 91 N C 1.192 176.751 175.510 0.082 0.000 1.038 91 N CA 0.903 53.986 53.050 0.054 0.000 0.846 91 N CB 0.026 38.548 38.487 0.058 0.000 1.012 91 N HN 0.206 nan 8.380 nan 0.000 0.429 92 R N 0.842 121.385 120.500 0.071 0.000 2.304 92 R HA -0.290 4.050 4.340 -0.000 0.000 0.172 92 R C 0.030 176.484 176.300 0.257 0.000 0.796 92 R CA 2.106 58.280 56.100 0.124 0.000 0.204 92 R CB -2.287 28.062 30.300 0.082 0.000 0.581 92 R HN 0.560 nan 8.270 nan 0.000 0.227 93 K N 2.789 123.322 120.400 0.222 0.000 2.250 93 K HA 0.296 4.616 4.320 -0.000 0.000 0.277 93 K C 0.700 177.484 176.600 0.306 0.000 1.091 93 K CA 0.603 57.080 56.287 0.317 0.000 1.046 93 K CB 0.615 33.209 32.500 0.157 0.000 0.982 93 K HN 0.266 nan 8.250 nan 0.000 0.429 94 V N 0.971 121.112 119.914 0.378 0.000 0.601 94 V HA -0.329 3.791 4.120 -0.000 0.000 0.092 94 V C 1.147 177.116 176.094 -0.210 0.000 1.738 94 V CA 0.620 62.875 62.300 -0.074 0.000 3.366 94 V CB -1.661 30.161 31.823 -0.001 0.000 0.649 94 V HN 0.639 nan 8.190 nan 0.000 0.668 95 L N 0.578 121.793 121.223 -0.014 0.000 4.112 95 L HA -0.418 3.922 4.340 -0.000 0.000 0.341 95 L C 1.806 178.660 176.870 -0.027 0.000 0.995 95 L CA 4.117 58.977 54.840 0.033 0.000 0.801 95 L CB -0.757 41.361 42.059 0.099 0.000 1.076 95 L HN 1.023 nan 8.230 nan 0.000 0.677 96 A N -1.938 120.762 122.820 -0.201 0.000 1.861 96 A HA -0.112 4.208 4.320 -0.000 0.000 0.212 96 A C 1.971 179.398 177.584 -0.262 0.000 1.199 96 A CA 1.185 53.071 52.037 -0.253 0.000 0.613 96 A CB -0.604 18.154 19.000 -0.403 0.000 0.846 96 A HN 0.598 nan 8.150 nan 0.000 0.446 97 D N 0.190 120.398 120.400 -0.320 0.000 2.271 97 D HA -0.149 4.491 4.640 -0.000 0.000 0.207 97 D C 1.811 178.030 176.300 -0.134 0.000 0.983 97 D CA 1.149 55.015 54.000 -0.224 0.000 0.878 97 D CB -0.050 40.618 40.800 -0.221 0.000 0.920 97 D HN 0.384 nan 8.370 nan 0.000 0.479 98 I N 1.098 121.607 120.570 -0.102 0.000 2.133 98 I HA -0.187 3.983 4.170 -0.000 0.000 0.238 98 I C 2.689 178.788 176.117 -0.029 0.000 1.074 98 I CA 0.753 62.044 61.300 -0.015 0.000 1.342 98 I CB -1.413 36.635 38.000 0.080 0.000 1.053 98 I HN -0.130 nan 8.210 nan 0.000 0.404 99 A N 0.843 123.577 122.820 -0.144 0.000 2.070 99 A HA 0.023 4.343 4.320 -0.000 0.000 0.220 99 A C 2.522 179.940 177.584 -0.278 0.000 1.159 99 A CA 1.629 53.404 52.037 -0.437 0.000 0.656 99 A CB -0.587 17.749 19.000 -1.106 0.000 0.800 99 A HN 0.467 nan 8.150 nan 0.000 0.453 100 A N 0.751 123.455 122.820 -0.192 0.000 1.854 100 A HA -0.099 4.221 4.320 -0.000 0.000 0.214 100 A C 2.196 179.732 177.584 -0.081 0.000 1.192 100 A CA 1.549 53.504 52.037 -0.135 0.000 0.611 100 A CB -0.284 18.638 19.000 -0.130 0.000 0.832 100 A HN 0.656 nan 8.150 nan 0.000 0.442 101 R N -1.688 118.775 120.500 -0.062 0.000 2.394 101 R HA 0.301 4.641 4.340 -0.000 0.000 0.220 101 R C -0.012 176.283 176.300 -0.008 0.000 0.887 101 R CA 0.328 56.409 56.100 -0.031 0.000 1.034 101 R CB 0.211 30.492 30.300 -0.031 0.000 1.179 101 R HN 0.245 nan 8.270 nan 0.000 0.561 102 E N 1.623 121.824 120.200 0.001 0.000 3.012 102 E HA 0.251 4.601 4.350 -0.000 0.000 0.228 102 E C -2.077 174.564 176.600 0.068 0.000 1.184 102 E CA -2.592 53.825 56.400 0.030 0.000 1.407 102 E CB 1.145 30.863 29.700 0.030 0.000 1.438 102 E HN 0.044 nan 8.360 nan 0.000 0.435 103 P HA -0.230 nan 4.420 nan 0.000 0.216 103 P C 0.629 178.009 177.300 0.134 0.000 1.153 103 P CA 1.259 64.435 63.100 0.125 0.000 0.858 103 P CB 0.319 32.081 31.700 0.104 0.000 0.789 104 E N -0.065 120.187 120.200 0.087 0.000 2.068 104 E HA -0.286 4.064 4.350 -0.000 0.000 0.207 104 E C 2.071 178.707 176.600 0.061 0.000 1.032 104 E CA 1.710 58.149 56.400 0.065 0.000 0.839 104 E CB -0.972 28.754 29.700 0.043 0.000 0.758 104 E HN 0.202 nan 8.360 nan 0.000 0.457 105 A N 1.353 124.213 122.820 0.067 0.000 1.824 105 A HA -0.210 4.110 4.320 -0.000 0.000 0.215 105 A C 2.079 179.703 177.584 0.067 0.000 1.209 105 A CA 1.512 53.585 52.037 0.061 0.000 0.614 105 A CB -1.172 17.870 19.000 0.069 0.000 0.852 105 A HN 0.348 nan 8.150 nan 0.000 0.447 106 F N 1.293 121.227 119.950 -0.027 0.000 2.127 106 F HA -0.350 4.177 4.527 0.000 0.000 0.299 106 F C 2.011 177.724 175.800 -0.145 0.000 1.068 106 F CA 2.545 60.515 58.000 -0.050 0.000 1.263 106 F CB -0.353 38.614 39.000 -0.055 0.000 1.016 106 F HN 0.283 nan 8.300 nan 0.000 0.491 107 K N 0.930 121.259 120.400 -0.120 0.000 1.974 107 K HA -0.260 4.060 4.320 -0.000 0.000 0.231 107 K C 2.212 178.631 176.600 -0.301 0.000 1.035 107 K CA 2.352 58.518 56.287 -0.202 0.000 1.044 107 K CB -1.491 31.010 32.500 0.002 0.000 0.738 107 K HN 0.281 nan 8.250 nan 0.000 0.447 108 A N 0.714 123.438 122.820 -0.160 0.000 1.882 108 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 108 A C 2.454 179.899 177.584 -0.233 0.000 1.253 108 A CA 2.802 54.749 52.037 -0.150 0.000 0.664 108 A CB -1.345 17.608 19.000 -0.079 0.000 0.838 108 A HN 0.499 nan 8.150 nan 0.000 0.460 109 L N -1.165 119.927 121.223 -0.217 0.000 2.151 109 L HA -0.318 4.022 4.340 -0.000 0.000 0.219 109 L C 2.440 179.058 176.870 -0.421 0.000 1.083 109 L CA 1.842 56.565 54.840 -0.194 0.000 0.782 109 L CB -0.660 41.343 42.059 -0.093 0.000 0.891 109 L HN 0.367 nan 8.230 nan 0.000 0.439 110 V N -0.599 118.826 119.914 -0.816 0.000 2.341 110 V HA -0.210 3.910 4.120 -0.000 0.000 0.240 110 V C 2.146 177.887 176.094 -0.589 0.000 1.035 110 V CA 1.576 63.183 62.300 -1.154 0.000 1.033 110 V CB -0.367 30.640 31.823 -1.359 0.000 0.678 110 V HN 0.537 nan 8.190 nan 0.000 0.464 111 D N 1.370 121.530 120.400 -0.400 0.000 2.177 111 D HA -0.286 4.354 4.640 -0.000 0.000 0.189 111 D C 2.015 178.210 176.300 -0.174 0.000 1.002 111 D CA 2.523 56.391 54.000 -0.219 0.000 0.845 111 D CB -0.377 40.338 40.800 -0.141 0.000 0.960 111 D HN 0.332 nan 8.370 nan 0.000 0.447 112 A N -0.014 122.714 122.820 -0.154 0.000 1.884 112 A HA -0.284 4.036 4.320 -0.000 0.000 0.219 112 A C 2.472 180.004 177.584 -0.087 0.000 1.197 112 A CA 3.234 55.214 52.037 -0.096 0.000 0.637 112 A CB -1.612 17.343 19.000 -0.074 0.000 0.827 112 A HN 0.398 nan 8.150 nan 0.000 0.450 113 S N -0.686 114.946 115.700 -0.114 0.000 2.399 113 S HA -0.352 4.117 4.470 -0.000 0.000 0.235 113 S C 2.189 176.761 174.600 -0.046 0.000 1.063 113 S CA 2.181 60.352 58.200 -0.049 0.000 1.070 113 S CB -0.531 62.614 63.200 -0.092 0.000 0.904 113 S HN 0.640 nan 8.310 nan 0.000 0.456 114 R N 0.843 121.290 120.500 -0.089 0.000 2.113 114 R HA -0.180 4.160 4.340 -0.000 0.000 0.244 114 R C 1.965 178.246 176.300 -0.032 0.000 1.142 114 R CA 2.017 58.082 56.100 -0.058 0.000 0.953 114 R CB -0.636 29.623 30.300 -0.069 0.000 0.860 114 R HN 0.501 nan 8.270 nan 0.000 0.438 115 N N 0.616 119.296 118.700 -0.032 0.000 2.003 115 N HA -0.227 4.513 4.740 -0.000 0.000 0.195 115 N C 1.796 177.299 175.510 -0.011 0.000 1.083 115 N CA 1.744 54.782 53.050 -0.020 0.000 0.875 115 N CB -1.042 37.433 38.487 -0.020 0.000 1.067 115 N HN 0.338 nan 8.380 nan 0.000 0.428 116 A N 1.558 124.373 122.820 -0.007 0.000 1.984 116 A HA -0.317 4.003 4.320 -0.000 0.000 0.224 116 A C 2.230 179.816 177.584 0.002 0.000 1.256 116 A CA 2.334 54.370 52.037 -0.001 0.000 0.679 116 A CB -0.814 18.189 19.000 0.004 0.000 0.829 116 A HN 0.448 nan 8.150 nan 0.000 0.483 117 R N -0.855 119.647 120.500 0.003 0.000 2.094 117 R HA -0.010 4.330 4.340 -0.000 0.000 0.214 117 R C 1.122 177.423 176.300 0.001 0.000 1.174 117 R CA 1.134 57.237 56.100 0.006 0.000 0.919 117 R CB -0.265 30.042 30.300 0.010 0.000 0.795 117 R HN 0.695 nan 8.270 nan 0.000 0.465 118 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 118 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 118 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 118 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 118 Q HN 0.000 nan 8.270 nan 0.000 0.481